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. 2008 May 9;27(3):275–285. doi: 10.1016/j.jmgm.2008.05.002

Table 1.

Selected Mulliken net atomic charges of N1 from QM and ONIOM models

Atom PM3MM 3-21G 6-31G 6-31G(d) 6-31G(d,p) 6-31+G(d,p)
C1 −0.072 −0.062 −0.016 −0.043 0.003 −0.024
C2 −0.169 −0.262 −0.115 −0.197 −0.143 0.250
C3 0.407 0.664 0.486 0.619 0.610 0.066
O4 −0.385 −0.508 −0.451 −0.498 −0.499 −0.502
O5 −0.265 −0.522 −0.526 −0.477 −0.485 −0.308
Atom ONIOM
 PM3MM:UFF B3LYP/6-31G(d,p):UFF
PM3MM 3-21G 6-31G 6-31G(d) 6-31G(d,p) 6-31+G(d,p)
C1 – −0.100 −0.048 −0.0561 −0.056 0.111 −0.043 −0.024
C2 – −0.227 −0.215 −0.218 −0.218 −0.079 −0.216 −0.114
C3 – 0.429 0.430 0.432 0.432 0.483 0.428 0.561
O4 – −0.383 −0.387 −0.381 −0.382 −0.491 −0.395 −0.512
O5 – −0.316 −0.320 −0.312 −0.312 −0.501 −0.315 −0.475



r2 0.987 0.934 0.986 0.969 0.517 0.991 0.997

ONIOM models were constructed with B3LYP/correspondent basis set:PM3MM, PM3MM:UFF, B3LYP/6-31G(d,p):UFF.